3-(carbamoylamino)-5-(3,4-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide

C19H24N4O4S — CID 67077396

IUPAC3-(carbamoylamino)-5-(3,4-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
SMILESCOc1ccc(-c2cc(NC(N)=O)c(C(=O)N[C@H]3CCCNC3)s2)cc1OC
InChIInChI=1S/C19H24N4O4S/c1-26-14-6-5-11(8-15(14)27-2)16-9-13(23-19(20)25)17(28-16)18(24)22-12-4-3-7-21-10-12/h5-6,8-9,12,21H,3-4,7,10H2,1-2H3,(H,22,24)(H3,20,23,25)/t12-/m0/s1
InChIKeyVXUBUPVLLRLLNX-LBPRGKRZSA-N
MW404.49 g/mol
LogP2.40
Rot. Bonds6

About 3-(carbamoylamino)-5-(3,4-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide

3-(carbamoylamino)-5-(3,4-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide (PubChem CID 67077396) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-(carbamoylamino)-5-(3,4-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(carbamoylamino)-5-(3,4-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
PubChem CID67077396
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name3-(carbamoylamino)-5-(3,4-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
SMILESCOc1ccc(-c2cc(NC(N)=O)c(C(=O)N[C@H]3CCCNC3)s2)cc1OC
InChIInChI=1S/C19H24N4O4S/c1-26-14-6-5-11(8-15(14)27-2)16-9-13(23-19(20)25)17(28-16)18(24)22-12-4-3-7-21-10-12/h5-6,8-9,12,21H,3-4,7,10H2,1-2H3,(H,22,24)(H3,20,23,25)/t12-/m0/s1
InChIKeyVXUBUPVLLRLLNX-LBPRGKRZSA-N
XLogP2.40
TPSA114.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)-5-(3,4-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 3-(carbamoylamino)-5-(3,4-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide (CID 67077396) is 3-(carbamoylamino)-5-(3,4-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-(carbamoylamino)-5-(3,4-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-(carbamoylamino)-5-(3,4-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide is COc1ccc(-c2cc(NC(N)=O)c(C(=O)N[C@H]3CCCNC3)s2)cc1OC.
What is the InChIKey of 3-(carbamoylamino)-5-(3,4-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide?
The InChIKey is VXUBUPVLLRLLNX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-26-14-6-5-11(8-15(14)27-2)16-9-13(23-19(20)25)17(28-16)18(24)22-12-4-3-7-21-10-12/h5-6,8-9,12,21H,3-4,7,10H2,1-2H3,(H,22,24)(H3,20,23,25)/t12-/m0/s1.
What are the key properties of 3-(carbamoylamino)-5-(3,4-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide?
3-(carbamoylamino)-5-(3,4-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 2.40, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)-5-(3,4-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 67077396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).