N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloropyrazolidin-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide

C23H21ClN8O2S — CID 131635793

IUPACN-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloropyrazolidin-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2nc3ccccc3s2)C(C2NNCC2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C23H21ClN8O2S/c1-11-17(20(33)30-23-28-14-7-3-5-9-16(14)35-23)19(18-12(24)10-25-32-18)29-21(26-11)31-22-27-13-6-2-4-8-15(13)34-22/h2-9,12,18-19,25,32H,10H2,1H3,(H,28,30,33)(H2,26,27,29,31)
InChIKeyDTRFIMDJXBTENM-UHFFFAOYSA-N
MW509.00 g/mol
LogP3.17
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloropyrazolidin-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide

N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloropyrazolidin-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 131635793) has the molecular formula C23H21ClN8O2S and a molecular weight of 509.00 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloropyrazolidin-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloropyrazolidin-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID131635793
Molecular FormulaC23H21ClN8O2S
Molecular Weight509.00 g/mol
Exact Mass508.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloropyrazolidin-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2nc3ccccc3s2)C(C2NNCC2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C23H21ClN8O2S/c1-11-17(20(33)30-23-28-14-7-3-5-9-16(14)35-23)19(18-12(24)10-25-32-18)29-21(26-11)31-22-27-13-6-2-4-8-15(13)34-22/h2-9,12,18-19,25,32H,10H2,1H3,(H,28,30,33)(H2,26,27,29,31)
InChIKeyDTRFIMDJXBTENM-UHFFFAOYSA-N
XLogP3.17
TPSA128.50 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.00
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloropyrazolidin-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloropyrazolidin-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide (CID 131635793) is N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloropyrazolidin-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloropyrazolidin-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloropyrazolidin-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2nc3ccccc3s2)C(C2NNCC2Cl)N=C(Nc2nc3ccccc3o2)N1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloropyrazolidin-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is DTRFIMDJXBTENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN8O2S/c1-11-17(20(33)30-23-28-14-7-3-5-9-16(14)35-23)19(18-12(24)10-25-32-18)29-21(26-11)31-22-27-13-6-2-4-8-15(13)34-22/h2-9,12,18-19,25,32H,10H2,1H3,(H,28,30,33)(H2,26,27,29,31).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloropyrazolidin-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloropyrazolidin-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 509.00 g/mol, XLogP of 3.17, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloropyrazolidin-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 131635793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).