N-[(2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-piperidin-1-ylpropanamide

C25H32ClN3O3S — CID 123275105

IUPACN-[(2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-piperidin-1-ylpropanamide
SMILESC[C@@H](C=Cc1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1)NC(=O)CCN1CCCCC1
InChIInChI=1S/C25H32ClN3O3S/c1-18(28-24(30)11-14-29-12-3-2-4-13-29)5-9-21-16-27-25(33-21)32-23-10-8-20(15-22(23)26)31-17-19-6-7-19/h5,8-10,15-16,18-19H,2-4,6-7,11-14,17H2,1H3,(H,28,30)/t18-/m0/s1
InChIKeyNDQMQTNOCOBWQD-SFHVURJKSA-N
MW490.07 g/mol
LogP5.77
Rot. Bonds11

About N-[(2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-piperidin-1-ylpropanamide

N-[(2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-piperidin-1-ylpropanamide (PubChem CID 123275105) has the molecular formula C25H32ClN3O3S and a molecular weight of 490.07 g/mol. Its IUPAC name is N-[(2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-piperidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[(2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-piperidin-1-ylpropanamide
PubChem CID123275105
Molecular FormulaC25H32ClN3O3S
Molecular Weight490.07 g/mol
Exact Mass489.19
IUPAC NameN-[(2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-piperidin-1-ylpropanamide
SMILESC[C@@H](C=Cc1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1)NC(=O)CCN1CCCCC1
InChIInChI=1S/C25H32ClN3O3S/c1-18(28-24(30)11-14-29-12-3-2-4-13-29)5-9-21-16-27-25(33-21)32-23-10-8-20(15-22(23)26)31-17-19-6-7-19/h5,8-10,15-16,18-19H,2-4,6-7,11-14,17H2,1H3,(H,28,30)/t18-/m0/s1
InChIKeyNDQMQTNOCOBWQD-SFHVURJKSA-N
XLogP5.77
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.07
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-methylsulfanylpropanamide
CID 118344399
N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-(dimethylamino)propanamide
CID 118344450
tert-butyl N-[2-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]amino]-2-oxoethyl]carbamate
CID 118345219
N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(2-pyrrolidin-1-ylethylamino)pyridine-4-carboxamide
CID 118345293
1-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-(2-fluoroethyl)urea
CID 118344512
N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-imidazol-1-ylacetamide
CID 118344449
N-[(2S)-4-[2-[3-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide
CID 123623068
4-N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-N-propan-2-ylpyridine-2,4-dicarboxamide
CID 118344534
2-acetamido-N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide
CID 118345279
(2S)-2-[[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carbonyl]amino]propanoic acid
CID 118344551
N-[(2S)-4-[2-[4-(cyclopropylmethoxy)-2-fluorophenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide
CID 123687473
ethyl 4-[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]-2-pyridinyl]butanoate
CID 160740512

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-piperidin-1-ylpropanamide?
The IUPAC name of N-[(2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-piperidin-1-ylpropanamide (CID 123275105) is N-[(2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-piperidin-1-ylpropanamide.
What is the SMILES notation for N-[(2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-piperidin-1-ylpropanamide?
The canonical SMILES for N-[(2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-piperidin-1-ylpropanamide is C[C@@H](C=Cc1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1)NC(=O)CCN1CCCCC1.
What is the InChIKey of N-[(2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-piperidin-1-ylpropanamide?
The InChIKey is NDQMQTNOCOBWQD-SFHVURJKSA-N. The full InChI is InChI=1S/C25H32ClN3O3S/c1-18(28-24(30)11-14-29-12-3-2-4-13-29)5-9-21-16-27-25(33-21)32-23-10-8-20(15-22(23)26)31-17-19-6-7-19/h5,8-10,15-16,18-19H,2-4,6-7,11-14,17H2,1H3,(H,28,30)/t18-/m0/s1.
What are the key properties of N-[(2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-piperidin-1-ylpropanamide?
N-[(2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-piperidin-1-ylpropanamide has a molecular weight of 490.07 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 123275105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).